[(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone

C22H24F3N5O2 — CID 92630595

IUPAC[(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
SMILESCc1oc2c(c1C(=O)N1CCC[C@H](c3cc(C(F)(F)F)c4c(N)[nH]nc4n3)C1)CCCC2
InChIInChI=1S/C22H24F3N5O2/c1-11-17(13-6-2-3-7-16(13)32-11)21(31)30-8-4-5-12(10-30)15-9-14(22(23,24)25)18-19(26)28-29-20(18)27-15/h9,12H,2-8,10H2,1H3,(H3,26,27,28,29)/t12-/m0/s1
InChIKeyPYDLNZURLGUFLE-LBPRGKRZSA-N
MW447.46 g/mol
LogP4.36
Rot. Bonds2

About [(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone

[(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone (PubChem CID 92630595) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is [(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
PubChem CID92630595
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name[(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
SMILESCc1oc2c(c1C(=O)N1CCC[C@H](c3cc(C(F)(F)F)c4c(N)[nH]nc4n3)C1)CCCC2
InChIInChI=1S/C22H24F3N5O2/c1-11-17(13-6-2-3-7-16(13)32-11)21(31)30-8-4-5-12(10-30)15-9-14(22(23,24)25)18-19(26)28-29-20(18)27-15/h9,12H,2-8,10H2,1H3,(H3,26,27,28,29)/t12-/m0/s1
InChIKeyPYDLNZURLGUFLE-LBPRGKRZSA-N
XLogP4.36
TPSA101.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The IUPAC name of [(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone (CID 92630595) is [(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone.
What is the SMILES notation for [(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The canonical SMILES for [(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone is Cc1oc2c(c1C(=O)N1CCC[C@H](c3cc(C(F)(F)F)c4c(N)[nH]nc4n3)C1)CCCC2.
What is the InChIKey of [(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The InChIKey is PYDLNZURLGUFLE-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-11-17(13-6-2-3-7-16(13)32-11)21(31)30-8-4-5-12(10-30)15-9-14(22(23,24)25)18-19(26)28-29-20(18)27-15/h9,12H,2-8,10H2,1H3,(H3,26,27,28,29)/t12-/m0/s1.
What are the key properties of [(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
[(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone has a molecular weight of 447.46 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 92630595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).